REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2erx_1_B DATA FIRST_RESID 5 DATA SEQUENCE SNDYRVAVFG AGGVGKSSLV LRFVKGTFRE SYIPTVEDTY RQVIScXXSI DATA SEQUENCE cTLQITDTTG SHQFPAMQRL SISKGHAFIL VYSITSRQSL EELKPIYEQI DATA SEQUENCE CEIKXXXXSI PIMLVGNKCD ESPSREVQSS EAEALARTWK CAFMETSAKL DATA SEQUENCE NHNVKELFQE LLNLEKRRTV SL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.615 174.600 0.024 0.000 1.055 5 S CA 0.000 58.209 58.200 0.015 0.000 1.107 5 S CB 0.000 63.205 63.200 0.009 0.000 0.593 6 N N 2.210 120.928 118.700 0.029 0.000 2.483 6 N HA 0.209 4.949 4.740 -0.000 0.000 0.264 6 N C -0.827 174.718 175.510 0.057 0.000 1.197 6 N CA 0.225 53.303 53.050 0.046 0.000 0.927 6 N CB -0.013 38.507 38.487 0.054 0.000 1.065 6 N HN 0.531 nan 8.380 nan 0.000 0.461 7 D N 0.833 121.280 120.400 0.078 0.000 2.378 7 D HA -0.032 4.608 4.640 -0.000 0.000 0.238 7 D C -0.281 176.096 176.300 0.129 0.000 1.180 7 D CA 0.587 54.647 54.000 0.100 0.000 0.895 7 D CB 0.456 41.315 40.800 0.097 0.000 1.192 7 D HN 0.391 nan 8.370 nan 0.000 0.438 8 Y N 0.611 120.902 120.300 -0.015 0.000 2.341 8 Y HA 0.342 4.892 4.550 0.000 0.000 0.338 8 Y C -0.321 175.645 175.900 0.110 0.000 0.965 8 Y CA -0.748 57.302 58.100 -0.084 0.000 1.108 8 Y CB 0.974 39.356 38.460 -0.130 0.000 1.180 8 Y HN 0.113 nan 8.280 nan 0.000 0.458 9 R N 4.833 125.292 120.500 -0.069 0.000 2.387 9 R HA 0.667 5.007 4.340 -0.000 0.000 0.314 9 R C -1.578 174.567 176.300 -0.258 0.000 0.958 9 R CA -1.001 55.056 56.100 -0.073 0.000 0.846 9 R CB 1.967 32.224 30.300 -0.072 0.000 1.147 9 R HN 0.423 nan 8.270 nan 0.000 0.447 10 V N 2.158 122.002 119.914 -0.117 0.000 2.495 10 V HA 0.633 4.753 4.120 -0.000 0.000 0.298 10 V C -0.267 175.768 176.094 -0.098 0.000 1.031 10 V CA -0.803 61.415 62.300 -0.137 0.000 0.871 10 V CB 1.770 33.639 31.823 0.076 0.000 0.988 10 V HN 0.905 nan 8.190 nan 0.000 0.432 11 A N 4.440 127.169 122.820 -0.153 0.000 2.330 11 A HA 0.865 5.184 4.320 -0.000 0.000 0.327 11 A C -0.836 176.672 177.584 -0.127 0.000 1.155 11 A CA -0.548 51.418 52.037 -0.119 0.000 0.803 11 A CB 1.546 20.543 19.000 -0.004 0.000 1.208 11 A HN 0.666 nan 8.150 nan 0.000 0.477 12 V N 2.705 122.451 119.914 -0.280 0.000 2.384 12 V HA 0.551 4.671 4.120 -0.000 0.000 0.287 12 V C -0.833 175.063 176.094 -0.329 0.000 1.020 12 V CA -0.098 62.117 62.300 -0.142 0.000 0.850 12 V CB 0.510 32.330 31.823 -0.005 0.000 0.987 12 V HN 0.757 nan 8.190 nan 0.000 0.436 13 F N 1.960 122.006 119.950 0.161 0.000 2.579 13 F HA 0.963 5.489 4.527 -0.001 0.000 0.324 13 F C 0.669 176.558 175.800 0.147 0.000 1.058 13 F CA -0.246 57.841 58.000 0.145 0.000 0.944 13 F CB 2.626 41.705 39.000 0.133 0.000 1.245 13 F HN 0.751 nan 8.300 nan 0.000 0.477 14 G N 0.185 109.199 108.800 0.357 0.000 2.347 14 G HA2 0.484 4.443 3.960 -0.000 0.000 0.303 14 G HA3 0.484 4.443 3.960 -0.000 0.000 0.303 14 G C -1.775 173.254 174.900 0.214 0.000 1.481 14 G CA -0.482 44.776 45.100 0.262 0.000 0.914 14 G HN 0.869 nan 8.290 nan 0.000 0.638 15 A N -0.446 122.483 122.820 0.182 0.000 2.492 15 A HA 0.639 4.959 4.320 -0.000 0.000 0.236 15 A C 1.366 179.031 177.584 0.134 0.000 1.078 15 A CA 0.918 53.042 52.037 0.146 0.000 0.773 15 A CB 0.006 19.080 19.000 0.123 0.000 1.023 15 A HN 2.343 nan 8.150 nan 0.000 0.504 16 G N -0.791 108.083 108.800 0.123 0.000 2.353 16 G HA2 0.510 4.470 3.960 -0.000 0.000 0.239 16 G HA3 0.510 4.470 3.960 -0.000 0.000 0.239 16 G C 1.199 176.115 174.900 0.026 0.000 1.295 16 G CA 0.452 45.624 45.100 0.120 0.000 0.884 16 G HN 2.343 nan 8.290 nan 0.000 0.537 17 G N -0.057 108.736 108.800 -0.011 0.000 2.175 17 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 17 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 17 G C 1.251 176.136 174.900 -0.024 0.000 0.982 17 G CA 0.831 45.843 45.100 -0.146 0.000 0.641 17 G HN 1.941 nan 8.290 nan 0.000 0.527 18 V N -2.259 117.684 119.914 0.047 0.000 2.951 18 V HA 0.545 4.664 4.120 -0.000 0.000 0.255 18 V C 1.919 178.052 176.094 0.065 0.000 1.088 18 V CA 1.769 64.105 62.300 0.060 0.000 1.109 18 V CB -0.074 31.805 31.823 0.092 0.000 0.724 18 V HN 2.266 nan 8.190 nan 0.000 0.471 19 G N 0.244 109.100 108.800 0.093 0.000 2.145 19 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.145 19 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.145 19 G C 0.499 175.469 174.900 0.117 0.000 1.017 19 G CA 0.259 45.429 45.100 0.116 0.000 0.682 19 G HN 0.477 nan 8.290 nan 0.000 0.504 20 K N 0.545 121.015 120.400 0.118 0.000 2.020 20 K HA -0.091 4.228 4.320 -0.000 0.000 0.212 20 K C 2.598 179.269 176.600 0.118 0.000 1.050 20 K CA 1.852 58.208 56.287 0.115 0.000 0.929 20 K CB -0.296 32.272 32.500 0.114 0.000 0.714 20 K HN 0.302 nan 8.250 nan 0.000 0.443 21 S N 0.853 116.625 115.700 0.120 0.000 2.382 21 S HA -0.108 4.361 4.470 -0.000 0.000 0.228 21 S C 2.148 176.794 174.600 0.077 0.000 1.027 21 S CA 1.395 59.655 58.200 0.100 0.000 0.991 21 S CB -0.152 63.106 63.200 0.097 0.000 0.823 21 S HN 0.224 nan 8.310 nan 0.000 0.469 22 S N 1.593 117.357 115.700 0.107 0.000 2.383 22 S HA 0.092 4.562 4.470 -0.000 0.000 0.227 22 S C 1.806 176.507 174.600 0.169 0.000 1.026 22 S CA 0.720 59.007 58.200 0.145 0.000 0.981 22 S CB -0.368 62.976 63.200 0.240 0.000 0.818 22 S HN 0.338 nan 8.310 nan 0.000 0.472 23 L N 1.029 122.347 121.223 0.158 0.000 2.017 23 L HA -0.105 4.234 4.340 -0.000 0.000 0.208 23 L C 2.348 179.347 176.870 0.214 0.000 1.073 23 L CA 0.992 55.940 54.840 0.181 0.000 0.745 23 L CB -0.702 41.448 42.059 0.152 0.000 0.894 23 L HN 0.195 nan 8.230 nan 0.000 0.432 24 V N 0.002 120.010 119.914 0.156 0.000 2.343 24 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 24 V C 2.354 178.382 176.094 -0.109 0.000 1.051 24 V CA 1.667 64.006 62.300 0.066 0.000 1.036 24 V CB -0.435 31.399 31.823 0.018 0.000 0.654 24 V HN 0.347 nan 8.190 nan 0.000 0.451 25 L N -0.337 120.805 121.223 -0.135 0.000 2.093 25 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 25 L C 2.717 179.548 176.870 -0.065 0.000 1.085 25 L CA 1.473 56.206 54.840 -0.179 0.000 0.755 25 L CB -0.555 41.434 42.059 -0.117 0.000 0.904 25 L HN 0.266 nan 8.230 nan 0.000 0.435 26 R N 0.262 120.792 120.500 0.050 0.000 2.075 26 R HA -0.208 4.132 4.340 -0.000 0.000 0.232 26 R C 2.167 178.496 176.300 0.048 0.000 1.126 26 R CA 1.608 57.757 56.100 0.082 0.000 0.963 26 R CB -0.742 29.645 30.300 0.145 0.000 0.858 26 R HN 0.235 nan 8.270 nan 0.000 0.435 27 F N -0.282 119.614 119.950 -0.089 0.000 2.113 27 F HA -0.071 4.455 4.527 -0.001 0.000 0.297 27 F C 1.748 177.412 175.800 -0.228 0.000 1.103 27 F CA 1.559 59.452 58.000 -0.178 0.000 1.248 27 F CB -0.324 38.454 39.000 -0.370 0.000 0.999 27 F HN -0.109 nan 8.300 nan 0.000 0.475 28 V N -0.086 119.596 119.914 -0.387 0.000 2.599 28 V HA -0.087 4.033 4.120 -0.000 0.000 0.245 28 V C 1.939 177.853 176.094 -0.301 0.000 1.046 28 V CA 1.477 63.507 62.300 -0.449 0.000 1.065 28 V CB -0.385 31.238 31.823 -0.332 0.000 0.703 28 V HN 0.165 nan 8.190 nan 0.000 0.464 29 K N -0.318 119.951 120.400 -0.218 0.000 2.380 29 K HA 0.319 4.638 4.320 -0.000 0.000 0.198 29 K C 1.487 178.029 176.600 -0.096 0.000 1.070 29 K CA 0.796 56.999 56.287 -0.139 0.000 1.040 29 K CB 0.681 33.114 32.500 -0.113 0.000 0.903 29 K HN 0.465 nan 8.250 nan 0.000 0.549 30 G N 2.826 111.572 108.800 -0.090 0.000 2.160 30 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.251 30 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.251 30 G C 0.281 175.183 174.900 0.005 0.000 1.008 30 G CA 1.058 46.132 45.100 -0.043 0.000 0.724 30 G HN 0.429 nan 8.290 nan 0.000 0.514 31 T N -2.601 111.965 114.554 0.020 0.000 2.949 31 T HA 0.793 5.142 4.350 -0.000 0.000 0.287 31 T C -0.745 174.052 174.700 0.161 0.000 1.034 31 T CA -0.812 61.325 62.100 0.061 0.000 1.018 31 T CB 2.874 71.751 68.868 0.016 0.000 1.135 31 T HN 1.277 nan 8.240 nan 0.000 0.532 32 F N 1.172 121.121 119.950 -0.001 0.000 2.588 32 F HA 0.604 5.131 4.527 -0.000 0.000 0.314 32 F C -1.011 174.799 175.800 0.016 0.000 1.134 32 F CA -0.968 57.038 58.000 0.011 0.000 0.961 32 F CB 1.739 40.749 39.000 0.017 0.000 1.239 32 F HN 0.954 nan 8.300 nan 0.000 0.448 33 R N 2.765 122.783 120.500 -0.805 0.000 2.599 33 R HA 0.582 4.922 4.340 -0.000 0.000 0.295 33 R C -0.247 175.587 176.300 -0.777 0.000 0.963 33 R CA -0.677 55.090 56.100 -0.555 0.000 0.883 33 R CB 1.775 31.910 30.300 -0.274 0.000 1.171 33 R HN 0.432 nan 8.270 nan 0.000 0.450 34 E N 0.813 120.795 120.200 -0.363 0.000 2.208 34 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 34 E C 0.566 177.116 176.600 -0.082 0.000 0.988 34 E CA 1.120 57.422 56.400 -0.162 0.000 0.828 34 E CB -0.015 29.696 29.700 0.017 0.000 0.763 34 E HN 0.806 nan 8.360 nan 0.000 0.478 35 S N -0.152 115.504 115.700 -0.073 0.000 2.593 35 S HA 0.248 4.718 4.470 -0.000 0.000 0.269 35 S C -0.252 174.378 174.600 0.049 0.000 1.334 35 S CA -0.769 57.430 58.200 -0.001 0.000 1.015 35 S CB 0.398 63.588 63.200 -0.017 0.000 0.912 35 S HN 0.440 nan 8.310 nan 0.000 0.541 36 Y N 1.647 121.924 120.300 -0.038 0.000 2.331 36 Y HA 0.633 5.184 4.550 0.000 0.000 0.338 36 Y C -0.891 175.002 175.900 -0.011 0.000 0.976 36 Y CA -1.065 57.022 58.100 -0.022 0.000 1.137 36 Y CB 0.567 39.027 38.460 0.001 0.000 1.172 36 Y HN 0.613 nan 8.280 nan 0.000 0.478 37 I N 9.291 129.603 120.570 -0.431 0.000 2.411 37 I HA 0.330 4.499 4.170 -0.000 0.000 0.284 37 I C -2.277 173.497 176.117 -0.572 0.000 1.012 37 I CA -2.201 58.827 61.300 -0.453 0.000 1.119 37 I CB 1.362 39.245 38.000 -0.196 0.000 1.261 37 I HN 0.555 nan 8.210 nan 0.000 0.448 38 P HA 0.118 nan 4.420 nan 0.000 0.267 38 P C -0.499 176.725 177.300 -0.126 0.000 1.200 38 P CA 0.046 62.929 63.100 -0.361 0.000 0.772 38 P CB 0.487 32.066 31.700 -0.202 0.000 0.855 39 T N 1.022 115.567 114.554 -0.015 0.000 2.859 39 T HA 0.282 4.632 4.350 -0.000 0.000 0.281 39 T C 1.229 175.938 174.700 0.014 0.000 1.005 39 T CA -0.590 61.513 62.100 0.005 0.000 1.025 39 T CB 1.503 70.395 68.868 0.041 0.000 0.977 39 T HN -0.023 nan 8.240 nan 0.000 0.458 40 V N 1.175 121.061 119.914 -0.047 0.000 2.391 40 V HA 0.287 4.407 4.120 -0.000 0.000 0.237 40 V C 0.595 176.566 176.094 -0.205 0.000 1.046 40 V CA 0.673 62.880 62.300 -0.156 0.000 1.053 40 V CB -0.096 31.584 31.823 -0.238 0.000 0.704 40 V HN 0.943 nan 8.190 nan 0.000 0.475 41 E N -0.154 119.944 120.200 -0.169 0.000 2.506 41 E HA 0.280 4.630 4.350 -0.000 0.000 0.308 41 E C -2.191 174.336 176.600 -0.122 0.000 0.931 41 E CA -0.443 55.877 56.400 -0.132 0.000 0.800 41 E CB 1.359 30.962 29.700 -0.161 0.000 1.292 41 E HN 0.313 nan 8.360 nan 0.000 0.401 42 D N 2.269 122.612 120.400 -0.095 0.000 2.457 42 D HA 0.448 5.088 4.640 -0.000 0.000 0.240 42 D C -0.628 175.535 176.300 -0.229 0.000 1.041 42 D CA -0.286 53.603 54.000 -0.186 0.000 0.861 42 D CB 2.079 42.795 40.800 -0.140 0.000 1.394 42 D HN 0.439 nan 8.370 nan 0.000 0.473 43 T N -1.516 112.790 114.554 -0.413 0.000 2.906 43 T HA 0.730 5.080 4.350 -0.000 0.000 0.295 43 T C -1.236 173.125 174.700 -0.565 0.000 1.061 43 T CA -0.660 61.254 62.100 -0.310 0.000 1.000 43 T CB 1.054 69.834 68.868 -0.147 0.000 1.103 43 T HN 0.255 nan 8.240 nan 0.000 0.486 44 Y N -0.071 120.225 120.300 -0.007 0.000 2.457 44 Y HA 0.643 5.194 4.550 0.001 0.000 0.343 44 Y C 0.485 176.382 175.900 -0.005 0.000 0.994 44 Y CA -1.190 56.903 58.100 -0.011 0.000 1.031 44 Y CB 2.250 40.703 38.460 -0.012 0.000 1.246 44 Y HN 0.540 nan 8.280 nan 0.000 0.449 45 R N 1.783 122.356 120.500 0.121 0.000 2.604 45 R HA 0.567 4.907 4.340 -0.000 0.000 0.287 45 R C -1.155 175.174 176.300 0.049 0.000 0.970 45 R CA -1.044 55.100 56.100 0.074 0.000 0.946 45 R CB 2.351 32.674 30.300 0.039 0.000 1.127 45 R HN 0.720 nan 8.270 nan 0.000 0.473 46 Q N 1.413 121.234 119.800 0.035 0.000 2.345 46 Q HA 0.294 4.634 4.340 -0.000 0.000 0.275 46 Q C -1.449 174.555 176.000 0.007 0.000 1.063 46 Q CA -0.706 55.092 55.803 -0.008 0.000 0.819 46 Q CB 2.540 31.249 28.738 -0.048 0.000 1.356 46 Q HN 0.363 nan 8.270 nan 0.000 0.418 47 V N 5.394 125.300 119.914 -0.012 0.000 2.555 47 V HA 0.313 4.433 4.120 -0.000 0.000 0.286 47 V C 0.403 176.495 176.094 -0.003 0.000 1.044 47 V CA 0.194 62.491 62.300 -0.004 0.000 1.026 47 V CB 0.268 32.084 31.823 -0.013 0.000 0.981 47 V HN 0.665 nan 8.190 nan 0.000 0.480 48 I N 1.501 122.075 120.570 0.007 0.000 3.457 48 I HA 0.748 4.917 4.170 -0.000 0.000 0.307 48 I C -0.235 175.876 176.117 -0.010 0.000 1.138 48 I CA -0.808 60.494 61.300 0.004 0.000 0.974 48 I CB 2.271 40.281 38.000 0.017 0.000 1.324 48 I HN 0.443 nan 8.210 nan 0.000 0.485 49 S N 0.696 116.384 115.700 -0.020 0.000 2.480 49 S HA 0.744 5.214 4.470 -0.000 0.000 0.286 49 S C -0.612 173.960 174.600 -0.047 0.000 1.180 49 S CA -0.283 57.900 58.200 -0.028 0.000 1.075 49 S CB 0.100 63.285 63.200 -0.025 0.000 0.996 49 S HN 0.704 nan 8.310 nan 0.000 0.487 54 I N -0.903 119.662 120.570 -0.008 0.000 2.740 54 I HA 1.007 5.177 4.170 -0.000 0.000 0.303 54 I C -0.147 175.970 176.117 -0.001 0.000 1.044 54 I CA -0.808 60.488 61.300 -0.007 0.000 1.064 54 I CB 1.610 39.607 38.000 -0.006 0.000 1.249 54 I HN 1.029 nan 8.210 nan 0.000 0.433 55 c N 1.298 119.900 118.600 0.004 0.000 3.316 55 c HA 0.878 5.448 4.570 -0.000 0.000 0.360 55 c C -0.007 174.098 174.090 0.025 0.000 1.560 55 c CA 0.010 56.349 56.329 0.016 0.000 1.229 55 c CB 1.400 43.921 42.510 0.019 0.000 1.823 55 c HN 1.076 nan 8.230 nan 0.000 0.440 56 T N -0.069 114.510 114.554 0.042 0.000 2.855 56 T HA 0.613 4.962 4.350 -0.000 0.000 0.281 56 T C -0.774 173.980 174.700 0.090 0.000 1.007 56 T CA -0.422 61.709 62.100 0.052 0.000 1.009 56 T CB 1.355 70.248 68.868 0.043 0.000 0.983 56 T HN 1.410 nan 8.240 nan 0.000 0.455 57 L N 2.302 123.588 121.223 0.104 0.000 2.290 57 L HA 0.450 4.790 4.340 -0.000 0.000 0.284 57 L C 0.028 176.974 176.870 0.128 0.000 1.078 57 L CA -0.030 54.905 54.840 0.158 0.000 0.815 57 L CB 0.919 43.082 42.059 0.173 0.000 1.162 57 L HN 0.878 nan 8.230 nan 0.000 0.435 58 Q N 5.453 125.327 119.800 0.123 0.000 2.333 58 Q HA 0.503 4.843 4.340 -0.000 0.000 0.265 58 Q C -1.421 174.638 176.000 0.099 0.000 0.989 58 Q CA -0.527 55.330 55.803 0.091 0.000 0.842 58 Q CB 1.207 29.978 28.738 0.054 0.000 1.262 58 Q HN 0.764 nan 8.270 nan 0.000 0.451 59 I N 2.966 123.616 120.570 0.134 0.000 2.354 59 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 59 I C -0.265 175.934 176.117 0.136 0.000 0.989 59 I CA -0.541 60.851 61.300 0.154 0.000 1.188 59 I CB 2.041 40.168 38.000 0.211 0.000 1.342 59 I HN 0.459 nan 8.210 nan 0.000 0.457 60 T N 3.839 118.427 114.554 0.056 0.000 2.749 60 T HA 0.148 4.498 4.350 -0.000 0.000 0.287 60 T C -0.427 174.267 174.700 -0.010 0.000 0.970 60 T CA -0.328 61.774 62.100 0.003 0.000 0.980 60 T CB 0.781 69.614 68.868 -0.058 0.000 0.924 60 T HN 0.432 nan 8.240 nan 0.000 0.456 61 D N 3.538 123.969 120.400 0.052 0.000 2.428 61 D HA 0.259 4.899 4.640 -0.000 0.000 0.221 61 D C 0.670 176.965 176.300 -0.008 0.000 1.123 61 D CA -0.344 53.691 54.000 0.059 0.000 0.869 61 D CB 0.584 41.502 40.800 0.198 0.000 1.032 61 D HN 0.527 nan 8.370 nan 0.000 0.506 62 T N 0.510 115.017 114.554 -0.078 0.000 2.824 62 T HA 0.445 4.795 4.350 -0.000 0.000 0.277 62 T C 0.451 175.181 174.700 0.050 0.000 0.975 62 T CA -0.736 61.332 62.100 -0.053 0.000 0.966 62 T CB 1.335 70.114 68.868 -0.148 0.000 1.054 62 T HN 0.227 nan 8.240 nan 0.000 0.533 63 T N -1.155 113.461 114.554 0.103 0.000 2.902 63 T HA 0.581 4.931 4.350 -0.000 0.000 0.283 63 T C 1.144 175.970 174.700 0.210 0.000 1.009 63 T CA -0.080 62.116 62.100 0.161 0.000 1.051 63 T CB 0.698 69.680 68.868 0.191 0.000 0.999 63 T HN 0.848 nan 8.240 nan 0.000 0.474 64 G N 0.980 109.901 108.800 0.201 0.000 2.781 64 G HA2 0.041 4.000 3.960 -0.000 0.000 0.208 64 G HA3 0.041 4.000 3.960 -0.000 0.000 0.208 64 G C 1.551 176.553 174.900 0.170 0.000 1.099 64 G CA 0.531 45.746 45.100 0.192 0.000 0.776 64 G HN 0.782 nan 8.290 nan 0.000 0.532 65 S N -0.539 115.272 115.700 0.185 0.000 2.489 65 S HA 0.225 4.695 4.470 -0.000 0.000 0.228 65 S C 1.025 175.714 174.600 0.148 0.000 0.995 65 S CA 0.729 59.031 58.200 0.171 0.000 0.934 65 S CB -0.488 62.847 63.200 0.225 0.000 0.771 65 S HN 0.844 nan 8.310 nan 0.000 0.522 66 H N -1.369 117.812 119.070 0.185 0.000 2.651 66 H HA 0.867 5.423 4.556 -0.000 0.000 0.353 66 H C -0.045 175.340 175.328 0.095 0.000 1.178 66 H CA -0.566 55.562 56.048 0.133 0.000 1.224 66 H CB 0.478 30.414 29.762 0.288 0.000 1.702 66 H HN 0.585 nan 8.280 nan 0.000 0.550 67 Q N 1.095 120.842 119.800 -0.087 0.000 2.466 67 Q HA 0.571 4.910 4.340 -0.000 0.000 0.242 67 Q C -1.257 174.586 176.000 -0.261 0.000 1.046 67 Q CA -0.605 55.146 55.803 -0.085 0.000 0.841 67 Q CB -0.329 28.356 28.738 -0.087 0.000 1.193 67 Q HN 0.714 nan 8.270 nan 0.000 0.508 68 F N 3.944 123.922 119.950 0.047 0.000 2.449 68 F HA 0.286 4.812 4.527 -0.001 0.000 0.329 68 F C -1.324 174.502 175.800 0.043 0.000 1.245 68 F CA -2.106 55.919 58.000 0.042 0.000 1.193 68 F CB 2.235 41.263 39.000 0.047 0.000 1.425 68 F HN 0.479 nan 8.300 nan 0.000 0.544 69 P HA -0.198 nan 4.420 nan 0.000 0.217 69 P C 1.514 178.869 177.300 0.093 0.000 1.150 69 P CA 1.404 64.558 63.100 0.091 0.000 0.832 69 P CB 0.335 32.057 31.700 0.037 0.000 0.787 70 A N -0.450 122.430 122.820 0.100 0.000 1.930 70 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 70 A C 2.430 180.068 177.584 0.090 0.000 1.175 70 A CA 1.451 53.535 52.037 0.078 0.000 0.627 70 A CB -1.339 17.703 19.000 0.071 0.000 0.815 70 A HN 0.098 nan 8.150 nan 0.000 0.443 71 M N -0.916 118.761 119.600 0.128 0.000 2.117 71 M HA -0.234 4.246 4.480 -0.000 0.000 0.262 71 M C 2.451 178.828 176.300 0.129 0.000 1.065 71 M CA 2.185 57.545 55.300 0.101 0.000 1.114 71 M CB -0.168 32.479 32.600 0.078 0.000 1.361 71 M HN 0.671 nan 8.290 nan 0.000 0.408 72 Q N 0.084 119.987 119.800 0.172 0.000 2.050 72 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 72 Q C 2.151 178.241 176.000 0.150 0.000 0.980 72 Q CA 2.648 58.589 55.803 0.230 0.000 0.840 72 Q CB -0.159 28.694 28.738 0.190 0.000 0.898 72 Q HN 0.536 nan 8.270 nan 0.000 0.424 73 R N 1.037 121.578 120.500 0.068 0.000 2.096 73 R HA -0.145 4.194 4.340 -0.000 0.000 0.240 73 R C 2.141 178.469 176.300 0.047 0.000 1.139 73 R CA 1.740 57.852 56.100 0.019 0.000 0.952 73 R CB -1.783 28.520 30.300 0.005 0.000 0.854 73 R HN 0.508 nan 8.270 nan 0.000 0.436 74 L N 0.384 121.646 121.223 0.066 0.000 2.056 74 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 74 L C 2.520 179.445 176.870 0.091 0.000 1.078 74 L CA 2.059 56.934 54.840 0.059 0.000 0.749 74 L CB -0.332 41.754 42.059 0.045 0.000 0.901 74 L HN 0.452 nan 8.230 nan 0.000 0.433 75 S N 0.115 115.904 115.700 0.148 0.000 2.382 75 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 75 S C 1.843 176.643 174.600 0.333 0.000 1.027 75 S CA 1.266 59.591 58.200 0.209 0.000 0.991 75 S CB -0.215 63.135 63.200 0.251 0.000 0.823 75 S HN 0.356 nan 8.310 nan 0.000 0.469 76 I N 1.225 121.988 120.570 0.321 0.000 2.202 76 I HA -0.158 4.012 4.170 -0.000 0.000 0.242 76 I C 2.424 178.663 176.117 0.204 0.000 1.091 76 I CA 0.928 62.378 61.300 0.250 0.000 1.368 76 I CB -0.494 37.444 38.000 -0.104 0.000 1.058 76 I HN 0.209 nan 8.210 nan 0.000 0.410 77 S N 0.662 116.414 115.700 0.088 0.000 2.374 77 S HA -0.216 4.254 4.470 -0.000 0.000 0.227 77 S C 1.939 176.551 174.600 0.020 0.000 1.037 77 S CA 1.466 59.691 58.200 0.040 0.000 1.024 77 S CB -0.231 62.977 63.200 0.012 0.000 0.861 77 S HN 0.392 nan 8.310 nan 0.000 0.456 78 K N 0.753 121.163 120.400 0.017 0.000 2.243 78 K HA 0.086 4.406 4.320 -0.000 0.000 0.201 78 K C 1.174 177.658 176.600 -0.194 0.000 1.051 78 K CA 0.384 56.628 56.287 -0.070 0.000 0.970 78 K CB -0.148 32.329 32.500 -0.038 0.000 0.755 78 K HN 0.323 nan 8.250 nan 0.000 0.465 79 G N -0.273 108.477 108.800 -0.084 0.000 2.483 79 G HA2 0.010 3.970 3.960 -0.000 0.000 0.248 79 G HA3 0.010 3.970 3.960 -0.000 0.000 0.248 79 G C -0.332 174.273 174.900 -0.492 0.000 1.248 79 G CA -0.278 44.635 45.100 -0.312 0.000 0.838 79 G HN 0.268 nan 8.290 nan 0.000 0.566 80 H N 0.724 119.488 119.070 -0.510 0.000 2.520 80 H HA 0.446 5.002 4.556 -0.000 0.000 0.279 80 H C 1.275 176.303 175.328 -0.500 0.000 0.990 80 H CA 1.108 56.871 56.048 -0.474 0.000 1.288 80 H CB 0.621 29.920 29.762 -0.772 0.000 1.446 80 H HN 0.663 nan 8.280 nan 0.000 0.538 81 A N 0.062 122.456 122.820 -0.709 0.000 2.587 81 A HA 0.602 4.922 4.320 -0.000 0.000 0.293 81 A C -1.781 175.231 177.584 -0.953 0.000 1.087 81 A CA -0.595 51.118 52.037 -0.541 0.000 0.692 81 A CB 1.233 20.168 19.000 -0.108 0.000 1.291 81 A HN 0.091 nan 8.150 nan 0.000 0.407 82 F N -0.001 120.011 119.950 0.102 0.000 2.569 82 F HA 0.656 5.183 4.527 -0.001 0.000 0.312 82 F C -0.260 175.612 175.800 0.120 0.000 1.109 82 F CA -0.455 57.632 58.000 0.145 0.000 0.919 82 F CB 2.127 41.244 39.000 0.195 0.000 1.211 82 F HN 0.365 nan 8.300 nan 0.000 0.446 83 I N 4.249 124.981 120.570 0.269 0.000 2.389 83 I HA 0.380 4.550 4.170 -0.000 0.000 0.288 83 I C -1.077 175.203 176.117 0.270 0.000 0.999 83 I CA -0.547 60.849 61.300 0.160 0.000 1.129 83 I CB 1.601 39.583 38.000 -0.030 0.000 1.288 83 I HN 0.374 nan 8.210 nan 0.000 0.444 84 L N 7.319 128.716 121.223 0.291 0.000 2.277 84 L HA 0.516 4.855 4.340 -0.000 0.000 0.284 84 L C -0.574 176.484 176.870 0.313 0.000 1.028 84 L CA -0.769 54.277 54.840 0.343 0.000 0.835 84 L CB 1.337 43.628 42.059 0.386 0.000 1.215 84 L HN 0.281 nan 8.230 nan 0.000 0.425 85 V N 3.580 123.655 119.914 0.268 0.000 2.427 85 V HA 0.441 4.561 4.120 -0.000 0.000 0.286 85 V C -0.424 175.830 176.094 0.267 0.000 1.034 85 V CA -0.585 61.829 62.300 0.190 0.000 0.893 85 V CB 1.269 33.160 31.823 0.114 0.000 0.982 85 V HN 0.591 nan 8.190 nan 0.000 0.452 86 Y N 1.709 122.086 120.300 0.129 0.000 2.662 86 Y HA 0.819 5.369 4.550 -0.001 0.000 0.335 86 Y C -0.077 175.877 175.900 0.091 0.000 1.066 86 Y CA -1.512 56.653 58.100 0.108 0.000 1.116 86 Y CB 1.637 40.159 38.460 0.103 0.000 1.308 86 Y HN 0.452 nan 8.280 nan 0.000 0.502 87 S N 0.907 116.661 115.700 0.089 0.000 2.462 87 S HA 0.339 4.809 4.470 -0.000 0.000 0.294 87 S C 0.811 175.474 174.600 0.105 0.000 1.144 87 S CA -0.582 57.616 58.200 -0.002 0.000 1.088 87 S CB 0.103 63.335 63.200 0.053 0.000 1.009 87 S HN 0.843 nan 8.310 nan 0.000 0.484 88 I N 3.382 123.953 120.570 0.001 0.000 2.700 88 I HA 0.009 4.179 4.170 -0.000 0.000 0.261 88 I C 1.813 178.003 176.117 0.121 0.000 1.219 88 I CA 1.680 63.059 61.300 0.132 0.000 1.463 88 I CB -0.822 37.223 38.000 0.075 0.000 1.092 88 I HN 0.700 nan 8.210 nan 0.000 0.452 89 T N -2.844 111.759 114.554 0.082 0.000 3.129 89 T HA 0.172 4.522 4.350 -0.000 0.000 0.251 89 T C 0.777 175.519 174.700 0.070 0.000 1.117 89 T CA 0.238 62.375 62.100 0.063 0.000 1.034 89 T CB -0.332 68.560 68.868 0.040 0.000 0.968 89 T HN 0.327 nan 8.240 nan 0.000 0.526 90 S N 0.237 116.001 115.700 0.106 0.000 2.775 90 S HA 0.396 4.865 4.470 -0.000 0.000 0.277 90 S C 0.912 175.573 174.600 0.101 0.000 1.156 90 S CA -0.959 57.296 58.200 0.090 0.000 1.081 90 S CB 0.803 64.053 63.200 0.084 0.000 1.054 90 S HN 0.378 nan 8.310 nan 0.000 0.482 91 R N 2.529 123.060 120.500 0.052 0.000 2.120 91 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 91 R C 2.097 178.398 176.300 0.003 0.000 1.123 91 R CA 1.126 57.230 56.100 0.008 0.000 0.975 91 R CB -0.162 30.129 30.300 -0.014 0.000 0.866 91 R HN 0.672 nan 8.270 nan 0.000 0.446 92 Q N 1.048 120.862 119.800 0.024 0.000 2.124 92 Q HA -0.149 4.190 4.340 -0.000 0.000 0.202 92 Q C 2.056 178.085 176.000 0.049 0.000 0.977 92 Q CA 1.995 57.814 55.803 0.027 0.000 0.850 92 Q CB 0.062 28.818 28.738 0.030 0.000 0.901 92 Q HN 0.403 nan 8.270 nan 0.000 0.429 93 S N 0.247 115.997 115.700 0.083 0.000 2.399 93 S HA -0.160 4.309 4.470 -0.000 0.000 0.231 93 S C 1.889 176.572 174.600 0.137 0.000 1.022 93 S CA 0.993 59.272 58.200 0.131 0.000 0.983 93 S CB -0.374 62.934 63.200 0.180 0.000 0.803 93 S HN 0.388 nan 8.310 nan 0.000 0.480 94 L N 2.716 123.964 121.223 0.042 0.000 2.072 94 L HA 0.125 4.465 4.340 -0.000 0.000 0.205 94 L C 2.909 179.741 176.870 -0.063 0.000 1.079 94 L CA 2.413 57.157 54.840 -0.159 0.000 0.752 94 L CB -1.581 40.201 42.059 -0.462 0.000 0.906 94 L HN 0.483 nan 8.230 nan 0.000 0.436 95 E N -0.209 119.971 120.200 -0.034 0.000 2.118 95 E HA -0.292 4.058 4.350 -0.000 0.000 0.195 95 E C 1.934 178.570 176.600 0.059 0.000 0.992 95 E CA 1.711 58.114 56.400 0.006 0.000 0.804 95 E CB -1.010 28.690 29.700 0.000 0.000 0.741 95 E HN 0.779 nan 8.360 nan 0.000 0.458 96 E N -0.372 119.872 120.200 0.073 0.000 2.409 96 E HA 0.006 4.356 4.350 -0.000 0.000 0.198 96 E C 2.088 178.758 176.600 0.118 0.000 1.024 96 E CA 0.610 57.063 56.400 0.089 0.000 0.861 96 E CB -0.123 29.634 29.700 0.095 0.000 0.788 96 E HN 0.531 nan 8.360 nan 0.000 0.521 97 L N 0.496 121.818 121.223 0.164 0.000 2.341 97 L HA -0.083 4.257 4.340 -0.000 0.000 0.214 97 L C 2.136 179.137 176.870 0.219 0.000 1.115 97 L CA 0.659 55.633 54.840 0.222 0.000 0.820 97 L CB -0.145 42.118 42.059 0.341 0.000 0.944 97 L HN 0.020 nan 8.230 nan 0.000 0.452 98 K N 0.448 121.002 120.400 0.256 0.000 2.032 98 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 98 K C -0.483 176.160 176.600 0.071 0.000 1.048 98 K CA 1.544 57.987 56.287 0.261 0.000 0.927 98 K CB -1.193 31.458 32.500 0.252 0.000 0.712 98 K HN 0.292 nan 8.250 nan 0.000 0.441 99 P HA -0.131 nan 4.420 nan 0.000 0.218 99 P C 1.312 178.544 177.300 -0.114 0.000 1.149 99 P CA 1.311 64.390 63.100 -0.035 0.000 0.817 99 P CB -0.089 31.599 31.700 -0.020 0.000 0.785 100 I N -1.851 118.648 120.570 -0.119 0.000 2.252 100 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 100 I C 2.701 178.615 176.117 -0.338 0.000 1.102 100 I CA 1.345 62.491 61.300 -0.256 0.000 1.385 100 I CB -0.815 37.046 38.000 -0.232 0.000 1.064 100 I HN -0.129 nan 8.210 nan 0.000 0.414 101 Y N 2.211 122.245 120.300 -0.444 0.000 2.181 101 Y HA -0.338 4.212 4.550 0.000 0.000 0.288 101 Y C 2.767 178.356 175.900 -0.519 0.000 1.146 101 Y CA 2.498 60.215 58.100 -0.638 0.000 1.164 101 Y CB -0.511 37.206 38.460 -1.239 0.000 0.982 101 Y HN 0.234 nan 8.280 nan 0.000 0.515 102 E N 0.587 120.578 120.200 -0.348 0.000 2.118 102 E HA -0.311 4.039 4.350 -0.000 0.000 0.195 102 E C 2.081 178.471 176.600 -0.350 0.000 0.992 102 E CA 1.679 57.889 56.400 -0.316 0.000 0.804 102 E CB -0.919 28.695 29.700 -0.143 0.000 0.741 102 E HN 0.774 nan 8.360 nan 0.000 0.458 103 Q N -0.797 118.803 119.800 -0.333 0.000 2.119 103 Q HA -0.039 4.301 4.340 -0.000 0.000 0.201 103 Q C 2.395 178.158 176.000 -0.394 0.000 0.972 103 Q CA 1.174 56.790 55.803 -0.313 0.000 0.847 103 Q CB -0.229 28.340 28.738 -0.281 0.000 0.903 103 Q HN 0.673 nan 8.270 nan 0.000 0.433 104 I N 0.041 120.284 120.570 -0.545 0.000 2.163 104 I HA -0.393 3.777 4.170 -0.000 0.000 0.243 104 I C 2.457 178.273 176.117 -0.500 0.000 1.085 104 I CA 0.972 61.900 61.300 -0.620 0.000 1.347 104 I CB -0.355 37.155 38.000 -0.816 0.000 1.044 104 I HN 0.372 nan 8.210 nan 0.000 0.408 105 C N 0.788 119.740 119.300 -0.579 0.000 2.413 105 C HA -0.184 4.276 4.460 -0.000 0.000 0.276 105 C C 3.311 178.133 174.990 -0.280 0.000 1.248 105 C CA 1.494 60.246 59.018 -0.443 0.000 1.742 105 C CB -1.538 25.894 27.740 -0.514 0.000 2.017 105 C HN 0.639 nan 8.230 nan 0.000 0.481 106 E N 0.225 120.268 120.200 -0.261 0.000 2.110 106 E HA -0.150 4.199 4.350 -0.000 0.000 0.193 106 E C 1.612 178.123 176.600 -0.148 0.000 0.988 106 E CA 1.567 57.861 56.400 -0.175 0.000 0.804 106 E CB -0.560 29.047 29.700 -0.157 0.000 0.745 106 E HN 0.754 nan 8.360 nan 0.000 0.458 107 I N -0.683 119.782 120.570 -0.174 0.000 2.339 107 I HA -0.014 4.156 4.170 -0.000 0.000 0.245 107 I C 1.272 177.326 176.117 -0.105 0.000 1.096 107 I CA 0.505 61.727 61.300 -0.130 0.000 1.408 107 I CB 0.120 38.036 38.000 -0.140 0.000 1.092 107 I HN 0.042 nan 8.210 nan 0.000 0.423 114 I N 3.660 124.304 120.570 0.124 0.000 2.339 114 I HA 0.501 4.671 4.170 -0.000 0.000 0.290 114 I C -2.811 173.416 176.117 0.183 0.000 0.994 114 I CA -2.322 59.078 61.300 0.167 0.000 1.191 114 I CB 0.541 38.663 38.000 0.204 0.000 1.343 114 I HN -0.065 nan 8.210 nan 0.000 0.458 115 P HA 0.321 nan 4.420 nan 0.000 0.266 115 P C -0.584 176.842 177.300 0.210 0.000 1.215 115 P CA 0.237 63.437 63.100 0.166 0.000 0.763 115 P CB 0.481 32.272 31.700 0.151 0.000 0.806 116 I N 3.427 124.130 120.570 0.221 0.000 2.534 116 I HA 0.405 4.575 4.170 -0.000 0.000 0.288 116 I C -0.431 175.821 176.117 0.226 0.000 1.077 116 I CA -0.833 60.633 61.300 0.276 0.000 1.051 116 I CB 2.036 40.233 38.000 0.329 0.000 1.234 116 I HN 0.214 nan 8.210 nan 0.000 0.425 117 M N 7.446 127.163 119.600 0.196 0.000 2.243 117 M HA 0.478 4.957 4.480 -0.000 0.000 0.324 117 M C -1.666 174.764 176.300 0.216 0.000 1.031 117 M CA -0.631 54.759 55.300 0.149 0.000 0.949 117 M CB 1.621 34.232 32.600 0.018 0.000 1.615 117 M HN 0.466 nan 8.290 nan 0.000 0.430 118 L N 6.728 128.124 121.223 0.288 0.000 2.276 118 L HA 0.709 5.048 4.340 -0.000 0.000 0.286 118 L C -1.490 175.588 176.870 0.346 0.000 1.061 118 L CA -0.064 55.010 54.840 0.389 0.000 0.807 118 L CB 0.948 43.273 42.059 0.443 0.000 1.177 118 L HN 0.582 nan 8.230 nan 0.000 0.429 119 V N 4.749 124.823 119.914 0.267 0.000 2.483 119 V HA 0.605 4.725 4.120 -0.000 0.000 0.297 119 V C 0.475 176.447 176.094 -0.204 0.000 1.027 119 V CA -0.482 61.821 62.300 0.005 0.000 0.855 119 V CB 1.527 33.305 31.823 -0.074 0.000 0.995 119 V HN 0.894 nan 8.190 nan 0.000 0.424 120 G N 2.881 111.458 108.800 -0.372 0.000 2.404 120 G HA2 0.414 4.374 3.960 -0.000 0.000 0.316 120 G HA3 0.414 4.374 3.960 -0.000 0.000 0.316 120 G C -0.386 174.262 174.900 -0.420 0.000 1.074 120 G CA -0.282 44.285 45.100 -0.889 0.000 0.989 120 G HN 0.620 nan 8.290 nan 0.000 0.430 121 N N 1.218 119.699 118.700 -0.366 0.000 2.458 121 N HA 0.319 5.059 4.740 -0.000 0.000 0.271 121 N C 0.610 176.060 175.510 -0.100 0.000 1.210 121 N CA -0.551 52.404 53.050 -0.159 0.000 0.978 121 N CB 0.536 38.971 38.487 -0.086 0.000 1.206 121 N HN 0.501 nan 8.380 nan 0.000 0.536 122 K N -0.522 119.854 120.400 -0.040 0.000 3.251 122 K HA -0.182 4.138 4.320 -0.000 0.000 0.282 122 K C 0.855 177.441 176.600 -0.024 0.000 1.201 122 K CA 0.741 57.017 56.287 -0.017 0.000 0.827 122 K CB -2.682 29.820 32.500 0.002 0.000 1.286 122 K HN 0.700 nan 8.250 nan 0.000 0.503 123 C N -0.305 118.977 119.300 -0.029 0.000 2.430 123 C HA -0.078 4.382 4.460 -0.000 0.000 0.288 123 C C 2.133 177.094 174.990 -0.048 0.000 1.448 123 C CA 0.845 59.846 59.018 -0.030 0.000 1.784 123 C CB -0.583 27.144 27.740 -0.023 0.000 1.776 123 C HN 0.624 nan 8.230 nan 0.000 0.547 124 D N 0.532 120.901 120.400 -0.052 0.000 2.264 124 D HA -0.142 4.498 4.640 -0.000 0.000 0.208 124 D C 0.797 177.076 176.300 -0.034 0.000 0.966 124 D CA 0.905 54.870 54.000 -0.057 0.000 0.864 124 D CB -0.519 40.240 40.800 -0.069 0.000 0.933 124 D HN 0.553 nan 8.370 nan 0.000 0.499 125 E N 1.146 121.334 120.200 -0.019 0.000 2.422 125 E HA 0.121 4.470 4.350 -0.000 0.000 0.267 125 E C 1.021 177.620 176.600 -0.002 0.000 1.466 125 E CA -0.143 56.254 56.400 -0.005 0.000 1.767 125 E CB 0.556 30.260 29.700 0.007 0.000 1.471 125 E HN 0.226 nan 8.360 nan 0.000 0.446 126 S N 1.248 116.942 115.700 -0.010 0.000 2.374 126 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 126 S C -0.623 173.977 174.600 0.001 0.000 1.037 126 S CA 1.061 59.257 58.200 -0.006 0.000 1.024 126 S CB -1.085 62.106 63.200 -0.015 0.000 0.861 126 S HN 0.335 nan 8.310 nan 0.000 0.456 127 P HA 0.057 nan 4.420 nan 0.000 0.221 127 P C 0.792 178.097 177.300 0.008 0.000 1.145 127 P CA 0.965 64.067 63.100 0.003 0.000 0.795 127 P CB -0.064 31.637 31.700 0.002 0.000 0.775 128 S N -1.268 114.438 115.700 0.010 0.000 2.605 128 S HA 0.080 4.550 4.470 -0.000 0.000 0.217 128 S C 0.811 175.425 174.600 0.023 0.000 0.958 128 S CA -0.464 57.745 58.200 0.015 0.000 0.919 128 S CB -0.487 62.723 63.200 0.016 0.000 0.780 128 S HN 0.123 nan 8.310 nan 0.000 0.507 129 R N 1.695 122.209 120.500 0.024 0.000 2.538 129 R HA 0.017 4.357 4.340 -0.000 0.000 0.282 129 R C 0.396 176.717 176.300 0.035 0.000 1.009 129 R CA 0.562 56.684 56.100 0.036 0.000 1.063 129 R CB 0.357 30.677 30.300 0.035 0.000 0.945 129 R HN 0.079 nan 8.270 nan 0.000 0.414 130 E N 2.394 122.623 120.200 0.049 0.000 2.434 130 E HA 0.080 4.430 4.350 -0.000 0.000 0.207 130 E C -0.255 176.367 176.600 0.037 0.000 0.929 130 E CA 0.107 56.529 56.400 0.038 0.000 1.001 130 E CB 1.184 30.906 29.700 0.037 0.000 1.016 130 E HN 0.471 nan 8.360 nan 0.000 0.502 131 V N 3.592 123.550 119.914 0.072 0.000 2.334 131 V HA 0.311 4.431 4.120 -0.000 0.000 0.281 131 V C -0.138 175.999 176.094 0.072 0.000 1.016 131 V CA -0.825 61.511 62.300 0.061 0.000 0.832 131 V CB 1.363 33.259 31.823 0.122 0.000 0.999 131 V HN 0.239 nan 8.190 nan 0.000 0.439 132 Q N 2.192 122.004 119.800 0.020 0.000 2.373 132 Q HA 0.264 4.603 4.340 -0.000 0.000 0.255 132 Q C 1.423 177.437 176.000 0.023 0.000 0.980 132 Q CA -0.009 55.808 55.803 0.024 0.000 0.882 132 Q CB 1.205 29.940 28.738 -0.006 0.000 1.249 132 Q HN 0.760 nan 8.270 nan 0.000 0.438 133 S N 1.190 116.933 115.700 0.072 0.000 2.383 133 S HA -0.188 4.281 4.470 -0.000 0.000 0.229 133 S C 1.838 176.393 174.600 -0.075 0.000 1.030 133 S CA 1.564 59.830 58.200 0.109 0.000 1.002 133 S CB -0.132 63.201 63.200 0.222 0.000 0.829 133 S HN 0.783 nan 8.310 nan 0.000 0.467 134 S N 1.600 117.263 115.700 -0.061 0.000 2.399 134 S HA -0.158 4.311 4.470 -0.000 0.000 0.231 134 S C 1.752 176.239 174.600 -0.188 0.000 1.022 134 S CA 1.225 59.358 58.200 -0.112 0.000 0.983 134 S CB -0.399 62.761 63.200 -0.066 0.000 0.803 134 S HN 0.632 nan 8.310 nan 0.000 0.480 135 E N 1.554 121.643 120.200 -0.186 0.000 2.047 135 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 135 E C 2.201 178.585 176.600 -0.360 0.000 0.987 135 E CA 0.929 57.192 56.400 -0.228 0.000 0.799 135 E CB -0.401 29.191 29.700 -0.179 0.000 0.752 135 E HN 0.672 nan 8.360 nan 0.000 0.449 136 A N 0.890 123.441 122.820 -0.449 0.000 1.929 136 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 136 A C 2.113 179.159 177.584 -0.898 0.000 1.176 136 A CA 1.339 52.963 52.037 -0.690 0.000 0.628 136 A CB -0.474 18.123 19.000 -0.672 0.000 0.816 136 A HN 0.199 nan 8.150 nan 0.000 0.444 137 E N -0.511 119.148 120.200 -0.901 0.000 2.085 137 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 137 E C 2.478 178.859 176.600 -0.365 0.000 0.994 137 E CA 1.178 57.223 56.400 -0.592 0.000 0.801 137 E CB -0.862 28.655 29.700 -0.305 0.000 0.743 137 E HN 0.813 nan 8.360 nan 0.000 0.453 138 A N 0.359 122.981 122.820 -0.331 0.000 1.902 138 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 138 A C 2.254 179.631 177.584 -0.346 0.000 1.181 138 A CA 1.747 53.623 52.037 -0.268 0.000 0.623 138 A CB -0.566 18.297 19.000 -0.228 0.000 0.818 138 A HN 0.377 nan 8.150 nan 0.000 0.443 139 L N -0.356 120.573 121.223 -0.491 0.000 2.056 139 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 139 L C 2.667 179.080 176.870 -0.762 0.000 1.078 139 L CA 2.126 56.529 54.840 -0.729 0.000 0.749 139 L CB -0.692 40.817 42.059 -0.917 0.000 0.901 139 L HN 0.324 nan 8.230 nan 0.000 0.433 140 A N -0.223 122.286 122.820 -0.519 0.000 1.972 140 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 140 A C 2.627 180.152 177.584 -0.097 0.000 1.169 140 A CA 2.307 54.207 52.037 -0.229 0.000 0.635 140 A CB -0.917 18.038 19.000 -0.074 0.000 0.810 140 A HN 0.490 nan 8.150 nan 0.000 0.446 141 R N -0.297 120.121 120.500 -0.137 0.000 2.073 141 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 141 R C 2.523 178.802 176.300 -0.035 0.000 1.134 141 R CA 2.692 58.755 56.100 -0.062 0.000 0.952 141 R CB -2.347 27.906 30.300 -0.080 0.000 0.850 141 R HN 0.933 nan 8.270 nan 0.000 0.433 142 T N -3.111 111.380 114.554 -0.105 0.000 2.746 142 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 142 T C 1.769 176.558 174.700 0.148 0.000 1.039 142 T CA 1.236 63.321 62.100 -0.026 0.000 1.142 142 T CB -0.278 68.528 68.868 -0.104 0.000 0.866 142 T HN 0.630 nan 8.240 nan 0.000 0.444 143 W N 1.637 122.837 121.300 -0.166 0.000 2.937 143 W HA 0.352 5.013 4.660 0.000 0.000 0.245 143 W C 1.211 177.732 176.519 0.004 0.000 1.306 143 W CA -0.432 56.781 57.345 -0.220 0.000 1.470 143 W CB -0.967 28.124 29.460 -0.615 0.000 1.132 143 W HN 0.137 nan 8.180 nan 0.000 0.675 144 K N -0.567 119.962 120.400 0.214 0.000 3.077 144 K HA -0.202 4.118 4.320 -0.000 0.000 0.264 144 K C 0.130 176.848 176.600 0.196 0.000 1.008 144 K CA 0.971 57.359 56.287 0.169 0.000 0.740 144 K CB -2.748 29.843 32.500 0.152 0.000 1.273 144 K HN 0.379 nan 8.250 nan 0.000 0.477 145 C N -2.687 116.742 119.300 0.216 0.000 2.668 145 C HA 0.949 5.409 4.460 -0.000 0.000 0.355 145 C C 0.981 176.083 174.990 0.186 0.000 1.277 145 C CA -0.757 58.398 59.018 0.229 0.000 1.787 145 C CB 1.672 29.603 27.740 0.319 0.000 2.233 145 C HN 0.844 nan 8.230 nan 0.000 0.495 146 A N 0.339 123.269 122.820 0.183 0.000 2.286 146 A HA 0.816 5.136 4.320 -0.000 0.000 0.286 146 A C -0.978 176.749 177.584 0.238 0.000 1.097 146 A CA -0.247 51.888 52.037 0.165 0.000 0.821 146 A CB 0.456 19.520 19.000 0.107 0.000 1.076 146 A HN 1.480 nan 8.150 nan 0.000 0.490 147 F N 1.459 121.435 119.950 0.043 0.000 2.578 147 F HA 0.740 5.267 4.527 -0.000 0.000 0.311 147 F C -0.623 175.193 175.800 0.026 0.000 1.094 147 F CA -0.972 57.055 58.000 0.044 0.000 0.923 147 F CB 1.746 40.765 39.000 0.032 0.000 1.230 147 F HN 0.811 nan 8.300 nan 0.000 0.450 148 M N 2.675 121.674 119.600 -1.003 0.000 2.682 148 M HA 0.558 5.038 4.480 -0.000 0.000 0.272 148 M C -2.174 173.560 176.300 -0.943 0.000 1.232 148 M CA -0.809 53.917 55.300 -0.958 0.000 0.849 148 M CB 2.626 34.978 32.600 -0.414 0.000 1.695 148 M HN 0.571 nan 8.290 nan 0.000 0.481 149 E N 1.409 121.261 120.200 -0.580 0.000 2.202 149 E HA 0.713 5.063 4.350 -0.000 0.000 0.272 149 E C -0.823 175.698 176.600 -0.130 0.000 0.951 149 E CA -0.653 55.576 56.400 -0.284 0.000 0.813 149 E CB 2.514 32.146 29.700 -0.113 0.000 1.151 149 E HN 0.777 nan 8.360 nan 0.000 0.398 150 T N -1.497 113.006 114.554 -0.085 0.000 2.901 150 T HA 0.550 4.900 4.350 -0.000 0.000 0.293 150 T C -0.565 174.155 174.700 0.033 0.000 1.084 150 T CA -0.943 61.143 62.100 -0.023 0.000 1.008 150 T CB 1.773 70.592 68.868 -0.083 0.000 1.170 150 T HN 0.229 nan 8.240 nan 0.000 0.509 151 S N -0.324 115.416 115.700 0.066 0.000 2.756 151 S HA 0.598 5.067 4.470 -0.000 0.000 0.303 151 S C 1.127 175.713 174.600 -0.024 0.000 1.135 151 S CA -0.185 58.019 58.200 0.007 0.000 1.066 151 S CB 0.634 63.828 63.200 -0.010 0.000 1.008 151 S HN 1.107 nan 8.310 nan 0.000 0.482 152 A N 5.075 127.883 122.820 -0.020 0.000 1.930 152 A HA -0.023 4.296 4.320 -0.000 0.000 0.217 152 A C 1.994 179.406 177.584 -0.287 0.000 1.175 152 A CA 1.619 53.654 52.037 -0.004 0.000 0.627 152 A CB -0.465 18.644 19.000 0.182 0.000 0.815 152 A HN 0.828 nan 8.150 nan 0.000 0.443 153 K N -0.326 119.724 120.400 -0.585 0.000 2.057 153 K HA -0.008 4.312 4.320 -0.000 0.000 0.207 153 K C 1.362 177.619 176.600 -0.572 0.000 1.049 153 K CA 1.377 56.951 56.287 -1.188 0.000 0.931 153 K CB -0.217 31.806 32.500 -0.795 0.000 0.714 153 K HN 0.473 nan 8.250 nan 0.000 0.440 154 L N 0.448 121.505 121.223 -0.277 0.000 2.607 154 L HA 0.098 4.437 4.340 -0.000 0.000 0.228 154 L C 0.303 177.135 176.870 -0.063 0.000 1.123 154 L CA -0.024 54.732 54.840 -0.140 0.000 0.890 154 L CB -0.413 41.595 42.059 -0.084 0.000 1.103 154 L HN 0.414 nan 8.230 nan 0.000 0.468 155 N N 0.829 119.491 118.700 -0.064 0.000 2.738 155 N HA -0.265 4.474 4.740 -0.000 0.000 0.249 155 N C -0.051 175.482 175.510 0.039 0.000 1.047 155 N CA 0.103 53.150 53.050 -0.004 0.000 0.707 155 N CB -0.815 37.671 38.487 -0.002 0.000 0.937 155 N HN 0.468 nan 8.380 nan 0.000 0.545 156 H N 1.082 120.124 119.070 -0.046 0.000 2.519 156 H HA 0.345 4.901 4.556 -0.000 0.000 0.316 156 H C 0.782 176.089 175.328 -0.035 0.000 1.065 156 H CA 0.309 56.333 56.048 -0.040 0.000 1.264 156 H CB 0.553 30.282 29.762 -0.055 0.000 1.413 156 H HN 0.278 nan 8.280 nan 0.000 0.465 157 N N 2.859 121.218 118.700 -0.569 0.000 2.800 157 N HA -0.217 4.523 4.740 -0.000 0.000 0.250 157 N C 0.802 176.206 175.510 -0.178 0.000 1.078 157 N CA 1.135 53.925 53.050 -0.432 0.000 0.804 157 N CB -1.366 36.799 38.487 -0.537 0.000 1.135 157 N HN 0.394 nan 8.380 nan 0.000 0.565 158 V N 0.048 119.927 119.914 -0.059 0.000 2.283 158 V HA -0.215 3.905 4.120 -0.000 0.000 0.243 158 V C 2.243 178.445 176.094 0.181 0.000 1.039 158 V CA 2.185 64.533 62.300 0.079 0.000 1.016 158 V CB -0.297 31.615 31.823 0.148 0.000 0.650 158 V HN 0.275 nan 8.190 nan 0.000 0.449 159 K N -0.400 120.123 120.400 0.205 0.000 2.063 159 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 159 K C 2.113 178.789 176.600 0.127 0.000 1.048 159 K CA 1.672 58.127 56.287 0.280 0.000 0.928 159 K CB -0.524 32.096 32.500 0.200 0.000 0.713 159 K HN 0.702 nan 8.250 nan 0.000 0.442 160 E N 0.503 120.714 120.200 0.017 0.000 2.110 160 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 160 E C 1.912 178.457 176.600 -0.092 0.000 0.988 160 E CA 1.034 57.409 56.400 -0.043 0.000 0.804 160 E CB -0.400 29.241 29.700 -0.098 0.000 0.745 160 E HN 0.233 nan 8.360 nan 0.000 0.458 161 L N -0.180 120.953 121.223 -0.149 0.000 2.013 161 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 161 L C 1.812 178.455 176.870 -0.378 0.000 1.073 161 L CA 1.839 56.505 54.840 -0.291 0.000 0.753 161 L CB -0.573 41.243 42.059 -0.406 0.000 0.890 161 L HN 0.084 nan 8.230 nan 0.000 0.432 162 F N -0.444 119.308 119.950 -0.329 0.000 2.206 162 F HA -0.099 4.428 4.527 -0.001 0.000 0.298 162 F C 2.593 178.283 175.800 -0.182 0.000 1.090 162 F CA 1.312 59.083 58.000 -0.383 0.000 1.323 162 F CB -0.540 37.886 39.000 -0.957 0.000 1.028 162 F HN 0.165 nan 8.300 nan 0.000 0.492 163 Q N 0.300 120.124 119.800 0.041 0.000 2.061 163 Q HA -0.216 4.123 4.340 -0.000 0.000 0.204 163 Q C 2.515 178.510 176.000 -0.008 0.000 0.984 163 Q CA 2.058 57.881 55.803 0.033 0.000 0.846 163 Q CB -0.537 28.223 28.738 0.036 0.000 0.902 163 Q HN 0.616 nan 8.270 nan 0.000 0.421 164 E N 0.982 121.158 120.200 -0.041 0.000 2.107 164 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 164 E C 1.764 178.344 176.600 -0.034 0.000 0.982 164 E CA 1.088 57.463 56.400 -0.041 0.000 0.809 164 E CB -0.745 28.920 29.700 -0.059 0.000 0.756 164 E HN 0.271 nan 8.360 nan 0.000 0.459 165 L N -0.476 120.709 121.223 -0.062 0.000 2.046 165 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 165 L C 2.371 179.252 176.870 0.018 0.000 1.077 165 L CA 1.448 56.271 54.840 -0.028 0.000 0.747 165 L CB -0.232 41.774 42.059 -0.089 0.000 0.896 165 L HN 0.334 nan 8.230 nan 0.000 0.432 166 L N -0.397 120.827 121.223 0.003 0.000 2.156 166 L HA -0.125 4.214 4.340 -0.000 0.000 0.208 166 L C 2.249 179.086 176.870 -0.056 0.000 1.095 166 L CA 1.503 56.312 54.840 -0.051 0.000 0.770 166 L CB -1.208 40.804 42.059 -0.077 0.000 0.914 166 L HN 0.403 nan 8.230 nan 0.000 0.439 167 N N -0.518 118.166 118.700 -0.026 0.000 2.364 167 N HA -0.154 4.585 4.740 -0.000 0.000 0.183 167 N C 1.683 177.191 175.510 -0.002 0.000 1.022 167 N CA 0.963 54.003 53.050 -0.018 0.000 0.883 167 N CB -0.077 38.404 38.487 -0.010 0.000 0.965 167 N HN 0.313 nan 8.380 nan 0.000 0.438 168 L N -0.358 120.873 121.223 0.014 0.000 2.313 168 L HA 0.034 4.373 4.340 -0.000 0.000 0.214 168 L C 0.473 177.371 176.870 0.047 0.000 1.119 168 L CA 0.172 55.035 54.840 0.038 0.000 0.809 168 L CB -0.297 41.797 42.059 0.059 0.000 0.933 168 L HN 0.168 nan 8.230 nan 0.000 0.449 169 E N 1.827 122.047 120.200 0.034 0.000 2.265 169 E HA -0.068 4.282 4.350 -0.000 0.000 0.272 169 E C 0.739 177.350 176.600 0.018 0.000 1.067 169 E CA 0.217 56.644 56.400 0.044 0.000 0.900 169 E CB 0.549 30.247 29.700 -0.003 0.000 1.017 169 E HN 0.247 nan 8.360 nan 0.000 0.431 170 K N 3.991 124.415 120.400 0.040 0.000 2.374 170 K HA 0.214 4.533 4.320 -0.000 0.000 0.202 170 K C 0.999 177.617 176.600 0.030 0.000 1.040 170 K CA -0.287 56.017 56.287 0.027 0.000 1.085 170 K CB 0.473 32.993 32.500 0.033 0.000 0.873 170 K HN 0.210 nan 8.250 nan 0.000 0.539 171 R N 1.231 121.759 120.500 0.047 0.000 2.161 171 R HA 0.085 4.424 4.340 -0.000 0.000 0.213 171 R C 0.565 176.885 176.300 0.033 0.000 1.055 171 R CA 0.634 56.765 56.100 0.051 0.000 0.996 171 R CB 0.123 30.472 30.300 0.082 0.000 0.901 171 R HN 0.263 nan 8.270 nan 0.000 0.456 172 R N -0.456 120.052 120.500 0.013 0.000 2.781 172 R HA 0.312 4.651 4.340 -0.000 0.000 0.269 172 R C -1.236 175.027 176.300 -0.062 0.000 1.025 172 R CA -0.874 55.215 56.100 -0.020 0.000 0.914 172 R CB 0.900 31.188 30.300 -0.021 0.000 1.236 172 R HN -0.163 nan 8.270 nan 0.000 0.465 173 T N -0.743 113.767 114.554 -0.072 0.000 2.753 173 T HA 0.525 4.875 4.350 -0.000 0.000 0.297 173 T C 0.156 174.776 174.700 -0.135 0.000 0.981 173 T CA -0.658 61.390 62.100 -0.087 0.000 0.956 173 T CB 0.787 69.622 68.868 -0.054 0.000 0.936 173 T HN 0.562 nan 8.240 nan 0.000 0.463 174 V N 0.154 119.951 119.914 -0.194 0.000 2.841 174 V HA 0.995 5.115 4.120 -0.000 0.000 0.310 174 V C -0.404 175.586 176.094 -0.173 0.000 1.090 174 V CA -0.874 61.277 62.300 -0.249 0.000 0.930 174 V CB 1.474 32.965 31.823 -0.553 0.000 1.014 174 V HN 1.256 nan 8.190 nan 0.000 0.425 175 S N 3.341 118.973 115.700 -0.113 0.000 2.588 175 S HA 0.740 5.210 4.470 -0.000 0.000 0.269 175 S C -0.700 173.889 174.600 -0.018 0.000 1.157 175 S CA -1.046 57.120 58.200 -0.057 0.000 0.824 175 S CB 1.379 64.556 63.200 -0.039 0.000 1.126 175 S HN 0.898 nan 8.310 nan 0.000 0.464 176 L N 0.000 121.236 121.223 0.022 0.000 2.949 176 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 176 L CA 0.000 54.870 54.840 0.051 0.000 0.813 176 L CB 0.000 42.124 42.059 0.109 0.000 0.961 176 L HN 0.000 nan 8.230 nan 0.000 0.502